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CHEMBRIDGE-ZINC00428148

 MMsINC code: MMs00612577
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(NC(=O)CCc2onc(n2)-c2ccc(cc2)C)ccc1
InChI:   InChI=1/C18H16ClN3O2/c1-12-5-7-13(8-6-12)18-21-17(24-22-18)10-9-16(23)20-15-4-2-3-14(19)11-15/h2-8,11H,9-10H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -6.30532  SlogP: 4.26969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328005  Sterimol/B1: 2.98959  Sterimol/B2: 3.31794  Sterimol/B3: 4.20999
  Sterimol/B4: 4.95817  Sterimol/L: 21.072 
 
 Surface and Volume Properties
  Accessible surface: 617.101  Positive charged surface: 323.9  Negative charged surface: 293.201  Volume: 314.625
  Hydrophobic surface: 525.908  Hydrophilic surface: 91.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.